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Chemical ID: 4727011
Chemical ID:
4727011
Name [?]:
2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-11-carbaldehyde
SMILES [?]:
c1cc(c2c(c1)OCCCO2)C=O
InChi [?]:
InChI=1/C10H10O3/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4,7H,2,5-6H2
InChi Info:
AuxInfo=1/0/N:1,9,2,6,8,10,12,3,5,4,13,7,11/rA:13nCCCCCCOCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s4s10;s3;d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10O3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.29255 |
Area: | 325.844 |
Solvation: | -3.85355 |
Coulombic: | -22.7648 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 178.185 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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